9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 329456
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CCSC)CC2)CCc1ncccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)N
• InChI: InChI=1S/C21H32N4O2S/c1-28-15-7-18(22)20(27)24-13-9-21(10-14-24)8-5-19(26)25(16-21)12-6-17-4-2-3-11-23-17/h2-4,11,18H,5-10,12-16,22H2,1H3/t18-/m0/s1
• InChIKey: LHLPRFCGJGUHNM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-L-methionyl-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2868977
• LogD (pH = 7.4): -0.6227034
• Log P: 0.42295524
• 摩尔折射率: 112.9966 cm^3
• 极化性: 44.441532 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.94
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 7